PUBCHEM-ZINC06488342

MMsINC code: MMs03763075

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1C2C(CC3OC3(C\C=C\C(O)(CCCC(C)C2=O)C)C)C(=C)C1=O
• InChI: InChI=1/C20H28O5/c1-12-7-5-8-19(3,23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-15,17,23H,2,5,7-8,10-11H2,1,3-4H3/b9-6+/t12-,14+,15-,17-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=95.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -2.91191
• SlogP: 2.7182
• Reactive groups: 1

Topological Properties

• Globularity: 0.176659
• Sterimol/B1: 2.24958
• Sterimol/B2: 2.74182
• Sterimol/B3: 4.99357
• Sterimol/B4: 9.65199
• Sterimol/L: 13.6066

Surface and Volume Properties

• Accessible surface: 542.844
• Positive charged surface: 357.455
• Negative charged surface: 185.389
• Volume: 345.625
• Hydrophobic surface: 359.813
• Hydrophilic surface: 183.031

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1